REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ppb_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.063 0.000 1.063 16 I CA 0.000 61.341 61.300 0.069 0.000 1.566 16 I CB 0.000 38.023 38.000 0.039 0.000 1.214 17 V N 5.721 125.678 119.914 0.072 0.000 2.427 17 V HA 0.498 4.616 4.120 -0.003 0.000 0.286 17 V C 0.709 176.841 176.094 0.064 0.000 1.034 17 V CA -0.361 61.976 62.300 0.061 0.000 0.893 17 V CB 1.453 33.313 31.823 0.062 0.000 0.982 17 V HN 0.861 nan 8.190 nan 0.000 0.452 18 E N 1.532 121.761 120.200 0.049 0.000 2.868 18 E HA -0.177 4.171 4.350 -0.003 0.000 0.278 18 E C 0.577 177.208 176.600 0.050 0.000 1.009 18 E CA 1.037 57.464 56.400 0.046 0.000 0.856 18 E CB -1.138 28.594 29.700 0.054 0.000 1.428 18 E HN 1.014 nan 8.360 nan 0.000 0.423 19 G N -0.238 108.589 108.800 0.044 0.000 2.736 19 G HA2 0.719 4.677 3.960 -0.003 0.000 0.229 19 G HA3 0.719 4.677 3.960 -0.003 0.000 0.229 19 G C -0.008 174.905 174.900 0.022 0.000 1.380 19 G CA 0.435 45.558 45.100 0.038 0.000 1.040 19 G HN 0.377 nan 8.290 nan 0.000 0.568 20 S N -1.571 114.135 115.700 0.010 0.000 2.656 20 S HA 0.467 4.935 4.470 -0.003 0.000 0.273 20 S C -1.765 172.830 174.600 -0.009 0.000 1.168 20 S CA -0.860 57.343 58.200 0.005 0.000 0.817 20 S CB 1.665 64.871 63.200 0.011 0.000 1.146 20 S HN 0.346 nan 8.310 nan 0.000 0.475 21 D N 1.589 121.987 120.400 -0.003 0.000 2.455 21 D HA 0.507 5.145 4.640 -0.003 0.000 0.241 21 D C 0.430 176.742 176.300 0.019 0.000 1.138 21 D CA 0.577 54.576 54.000 -0.002 0.000 0.877 21 D CB 0.810 41.622 40.800 0.019 0.000 1.187 21 D HN 0.863 nan 8.370 nan 0.000 0.451 22 A N 2.953 125.794 122.820 0.035 0.000 2.407 22 A HA 0.175 4.493 4.320 -0.003 0.000 0.248 22 A C 0.566 178.225 177.584 0.125 0.000 1.082 22 A CA -0.352 51.717 52.037 0.054 0.000 0.785 22 A CB 0.269 19.289 19.000 0.034 0.000 1.020 22 A HN 0.563 nan 8.150 nan 0.000 0.489 23 E N 0.296 120.496 120.200 -0.001 0.000 2.390 23 E HA 0.260 4.608 4.350 -0.003 0.000 0.261 23 E C -0.611 175.891 176.600 -0.164 0.000 1.076 23 E CA -0.114 56.252 56.400 -0.056 0.000 0.905 23 E CB 0.440 30.097 29.700 -0.071 0.000 0.984 23 E HN 0.518 nan 8.360 nan 0.000 0.427 24 I N 1.616 122.034 120.570 -0.253 0.000 2.588 24 I HA 0.112 4.280 4.170 -0.003 0.000 0.283 24 I C 1.507 177.516 176.117 -0.182 0.000 1.119 24 I CA 0.892 61.990 61.300 -0.336 0.000 1.419 24 I CB 0.475 38.331 38.000 -0.240 0.000 1.394 24 I HN 0.778 nan 8.210 nan 0.000 0.562 25 G N 4.862 113.577 108.800 -0.142 0.000 2.212 25 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.266 25 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.266 25 G C 0.935 175.642 174.900 -0.322 0.000 0.978 25 G CA 0.732 45.702 45.100 -0.217 0.000 0.632 25 G HN 0.788 nan 8.290 nan 0.000 0.537 26 M N -0.653 118.761 119.600 -0.310 0.000 2.549 26 M HA 0.437 4.915 4.480 -0.003 0.000 0.260 26 M C 1.224 177.134 176.300 -0.650 0.000 1.076 26 M CA 1.998 57.060 55.300 -0.397 0.000 1.090 26 M CB 0.337 32.770 32.600 -0.280 0.000 1.418 26 M HN 0.404 nan 8.290 nan 0.000 0.486 27 S N 1.645 116.926 115.700 -0.698 0.000 2.128 27 S HA 0.377 4.845 4.470 -0.003 0.000 0.157 27 S C -2.011 171.925 174.600 -1.106 0.000 1.650 27 S CA -1.304 56.224 58.200 -1.119 0.000 1.269 27 S CB 0.551 63.378 63.200 -0.621 0.000 1.227 27 S HN 0.201 nan 8.310 nan 0.000 0.405 28 P HA 0.057 nan 4.420 nan 0.000 0.237 28 P C 0.808 177.927 177.300 -0.301 0.000 1.178 28 P CA 0.257 63.067 63.100 -0.482 0.000 0.766 28 P CB -0.312 31.189 31.700 -0.332 0.000 0.876 29 W N -0.598 120.690 121.300 -0.020 0.000 2.863 29 W HA 0.308 4.966 4.660 -0.004 0.000 0.258 29 W C 0.775 177.322 176.519 0.048 0.000 1.298 29 W CA -0.455 56.890 57.345 0.000 0.000 1.451 29 W CB -1.625 27.825 29.460 -0.017 0.000 1.107 29 W HN -0.151 nan 8.180 nan 0.000 0.641 30 Q N 2.026 121.838 119.800 0.019 0.000 2.315 30 Q HA 0.257 4.595 4.340 -0.003 0.000 0.289 30 Q C -0.815 175.330 176.000 0.241 0.000 1.044 30 Q CA 0.495 56.379 55.803 0.134 0.000 0.920 30 Q CB 0.800 29.513 28.738 -0.041 0.000 1.214 30 Q HN 0.109 nan 8.270 nan 0.000 0.392 31 V N 5.446 125.546 119.914 0.310 0.000 2.789 31 V HA 0.395 4.514 4.120 -0.003 0.000 0.311 31 V C -0.601 175.718 176.094 0.374 0.000 1.073 31 V CA -0.829 61.648 62.300 0.295 0.000 0.921 31 V CB 2.064 34.023 31.823 0.227 0.000 1.009 31 V HN 0.919 nan 8.190 nan 0.000 0.426 32 M N 5.192 124.953 119.600 0.269 0.000 2.088 32 M HA 0.516 4.994 4.480 -0.003 0.000 0.346 32 M C -1.437 174.973 176.300 0.183 0.000 1.111 32 M CA -0.513 54.901 55.300 0.190 0.000 1.017 32 M CB 0.851 33.345 32.600 -0.176 0.000 1.568 32 M HN 0.564 nan 8.290 nan 0.000 0.445 33 L N 5.576 126.917 121.223 0.196 0.000 2.290 33 L HA 0.437 4.776 4.340 -0.003 0.000 0.284 33 L C -1.494 175.468 176.870 0.152 0.000 1.078 33 L CA -0.155 54.779 54.840 0.156 0.000 0.815 33 L CB 0.840 42.963 42.059 0.106 0.000 1.162 33 L HN 0.685 nan 8.230 nan 0.000 0.435 34 F N 4.529 124.476 119.950 -0.005 0.000 2.557 34 F HA 0.438 4.964 4.527 -0.001 0.000 0.316 34 F C 0.221 176.012 175.800 -0.015 0.000 1.141 34 F CA -0.602 57.383 58.000 -0.024 0.000 0.922 34 F CB 1.475 40.448 39.000 -0.045 0.000 1.194 34 F HN 0.414 nan 8.300 nan 0.000 0.443 35 R N 1.428 121.703 120.500 -0.375 0.000 2.568 35 R HA 0.386 4.724 4.340 -0.003 0.000 0.206 35 R C -0.281 175.981 176.300 -0.064 0.000 1.178 35 R CA -0.447 55.549 56.100 -0.174 0.000 1.040 35 R CB 0.808 30.974 30.300 -0.224 0.000 1.562 35 R HN 0.580 nan 8.270 nan 0.000 0.512 36 S N 2.047 117.742 115.700 -0.007 0.000 2.466 36 S HA 0.146 4.614 4.470 -0.003 0.000 0.286 36 S C -1.946 172.638 174.600 -0.028 0.000 1.221 36 S CA -1.339 56.855 58.200 -0.010 0.000 1.091 36 S CB 0.229 63.427 63.200 -0.004 0.000 0.956 36 S HN 0.296 nan 8.310 nan 0.000 0.501 37 P HA 0.168 nan 4.420 nan 0.000 0.271 37 P C -0.977 176.286 177.300 -0.062 0.000 1.216 37 P CA -0.517 62.563 63.100 -0.034 0.000 0.776 37 P CB 0.432 32.111 31.700 -0.035 0.000 0.881 38 Q N 1.331 121.121 119.800 -0.016 0.000 2.247 38 Q HA 0.167 4.505 4.340 -0.003 0.000 0.288 38 Q C 0.061 175.953 176.000 -0.180 0.000 1.079 38 Q CA 1.161 56.961 55.803 -0.005 0.000 0.932 38 Q CB 0.124 28.993 28.738 0.218 0.000 1.133 38 Q HN 0.419 nan 8.270 nan 0.000 0.377 39 E N 1.972 121.807 120.200 -0.608 0.000 2.347 39 E HA 0.284 4.632 4.350 -0.003 0.000 0.285 39 E C -1.579 174.408 176.600 -1.023 0.000 0.925 39 E CA -0.688 55.389 56.400 -0.538 0.000 0.779 39 E CB 1.326 30.840 29.700 -0.310 0.000 1.233 39 E HN 0.520 nan 8.360 nan 0.000 0.414 40 L N 5.155 126.029 121.223 -0.583 0.000 2.410 40 L HA 0.131 4.469 4.340 -0.003 0.000 0.273 40 L C 0.678 177.427 176.870 -0.201 0.000 1.144 40 L CA 0.238 54.873 54.840 -0.343 0.000 0.863 40 L CB 0.442 42.495 42.059 -0.010 0.000 1.140 40 L HN 0.649 nan 8.230 nan 0.000 0.463 41 L N 2.700 123.845 121.223 -0.130 0.000 2.500 41 L HA 0.467 4.805 4.340 -0.003 0.000 0.219 41 L C 0.379 177.270 176.870 0.035 0.000 1.057 41 L CA -0.088 54.725 54.840 -0.045 0.000 0.854 41 L CB 0.128 42.148 42.059 -0.065 0.000 1.078 41 L HN 0.540 nan 8.230 nan 0.000 0.480 42 c N -0.965 117.683 118.600 0.080 0.000 3.259 42 c HA 0.733 5.301 4.570 -0.003 0.000 0.344 42 c C 0.448 174.657 174.090 0.198 0.000 1.401 42 c CA -0.556 55.843 56.329 0.116 0.000 1.219 42 c CB 1.115 43.656 42.510 0.051 0.000 1.521 42 c HN 0.530 nan 8.230 nan 0.000 0.455 43 G N -0.088 108.843 108.800 0.218 0.000 2.552 43 G HA2 0.910 4.868 3.960 -0.003 0.000 0.318 43 G HA3 0.910 4.868 3.960 -0.003 0.000 0.318 43 G C -0.701 174.327 174.900 0.214 0.000 1.240 43 G CA 0.383 45.648 45.100 0.276 0.000 1.002 43 G HN 1.607 nan 8.290 nan 0.000 0.493 44 A N -0.955 122.006 122.820 0.236 0.000 2.493 44 A HA 0.875 5.193 4.320 -0.003 0.000 0.300 44 A C -0.496 177.231 177.584 0.238 0.000 1.152 44 A CA 0.110 52.274 52.037 0.212 0.000 0.643 44 A CB 1.096 20.214 19.000 0.196 0.000 1.316 44 A HN 2.022 nan 8.150 nan 0.000 0.469 45 S N -0.242 115.597 115.700 0.232 0.000 2.540 45 S HA 0.667 5.135 4.470 -0.003 0.000 0.275 45 S C -0.979 173.761 174.600 0.234 0.000 1.123 45 S CA -0.640 57.715 58.200 0.258 0.000 0.907 45 S CB 1.389 64.731 63.200 0.236 0.000 1.081 45 S HN 0.954 nan 8.310 nan 0.000 0.476 46 L N 3.611 124.985 121.223 0.251 0.000 2.369 46 L HA 0.358 4.696 4.340 -0.003 0.000 0.279 46 L C 0.616 177.584 176.870 0.163 0.000 1.108 46 L CA -0.230 54.736 54.840 0.210 0.000 0.852 46 L CB 0.612 42.785 42.059 0.190 0.000 1.169 46 L HN 0.959 nan 8.230 nan 0.000 0.452 47 I N 0.976 121.645 120.570 0.165 0.000 4.025 47 I HA 0.301 4.469 4.170 -0.003 0.000 0.336 47 I C 0.261 176.452 176.117 0.122 0.000 1.390 47 I CA -0.080 61.285 61.300 0.108 0.000 1.099 47 I CB 0.774 38.839 38.000 0.109 0.000 1.049 47 I HN 0.524 nan 8.210 nan 0.000 0.394 48 S N 1.423 117.238 115.700 0.192 0.000 2.712 48 S HA 0.014 4.482 4.470 -0.003 0.000 0.279 48 S C -0.153 174.676 174.600 0.382 0.000 1.025 48 S CA 0.029 58.403 58.200 0.289 0.000 0.861 48 S CB 0.600 63.997 63.200 0.328 0.000 1.091 48 S HN 0.467 nan 8.310 nan 0.000 0.457 49 D N 1.814 122.475 120.400 0.435 0.000 2.351 49 D HA -0.054 4.584 4.640 -0.003 0.000 0.216 49 D C 1.108 177.486 176.300 0.130 0.000 0.968 49 D CA 0.834 54.996 54.000 0.270 0.000 0.899 49 D CB -0.031 40.730 40.800 -0.066 0.000 0.907 49 D HN 0.502 nan 8.370 nan 0.000 0.514 50 R N -2.120 118.453 120.500 0.121 0.000 2.469 50 R HA 0.221 4.559 4.340 -0.003 0.000 0.250 50 R C -0.542 175.630 176.300 -0.213 0.000 0.909 50 R CA -0.285 55.766 56.100 -0.083 0.000 1.050 50 R CB 0.704 30.907 30.300 -0.161 0.000 1.256 50 R HN 0.015 nan 8.270 nan 0.000 0.550 51 W N 0.131 121.494 121.300 0.106 0.000 2.739 51 W HA 0.500 5.158 4.660 -0.004 0.000 0.331 51 W C -0.965 175.622 176.519 0.113 0.000 1.049 51 W CA -0.683 56.724 57.345 0.102 0.000 1.234 51 W CB 1.858 31.368 29.460 0.083 0.000 1.404 51 W HN -0.369 nan 8.180 nan 0.000 0.477 52 V N 4.807 124.936 119.914 0.359 0.000 2.604 52 V HA 0.455 4.573 4.120 -0.003 0.000 0.305 52 V C -0.863 175.405 176.094 0.290 0.000 1.043 52 V CA -1.061 61.400 62.300 0.269 0.000 0.888 52 V CB 1.637 33.577 31.823 0.195 0.000 0.995 52 V HN 0.364 nan 8.190 nan 0.000 0.429 53 L N 4.313 125.685 121.223 0.249 0.000 2.317 53 L HA 0.890 5.228 4.340 -0.003 0.000 0.281 53 L C -0.048 176.947 176.870 0.208 0.000 1.024 53 L CA 0.930 55.914 54.840 0.240 0.000 0.810 53 L CB 1.921 44.110 42.059 0.217 0.000 1.240 53 L HN 0.833 nan 8.230 nan 0.000 0.427 54 T N 2.713 117.382 114.554 0.193 0.000 2.647 54 T HA 0.802 5.151 4.350 -0.003 0.000 0.295 54 T C -1.262 173.497 174.700 0.098 0.000 1.126 54 T CA -0.079 62.104 62.100 0.139 0.000 1.040 54 T CB 1.182 70.117 68.868 0.112 0.000 1.472 54 T HN 0.892 nan 8.240 nan 0.000 0.500 55 A N 0.620 123.452 122.820 0.021 0.000 2.363 55 A HA 0.685 5.003 4.320 -0.003 0.000 0.270 55 A C 1.489 178.989 177.584 -0.140 0.000 1.121 55 A CA 0.291 52.305 52.037 -0.039 0.000 0.800 55 A CB 0.153 19.080 19.000 -0.121 0.000 1.052 55 A HN 1.155 nan 8.150 nan 0.000 0.493 56 A N 1.406 124.098 122.820 -0.215 0.000 1.972 56 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 56 A C 1.802 179.188 177.584 -0.330 0.000 1.169 56 A CA 1.799 53.605 52.037 -0.386 0.000 0.635 56 A CB -0.987 17.487 19.000 -0.877 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.446 57 H N -1.717 117.247 119.070 -0.177 0.000 2.521 57 H HA -0.085 4.469 4.556 -0.003 0.000 0.286 57 H C 1.800 177.150 175.328 0.036 0.000 1.034 57 H CA 1.378 57.456 56.048 0.049 0.000 1.278 57 H CB -0.790 29.073 29.762 0.169 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.567 58 c N 1.258 119.629 118.600 -0.381 0.000 2.432 58 c HA 0.124 4.692 4.570 -0.003 0.000 0.280 58 c C 1.575 175.621 174.090 -0.074 0.000 1.353 58 c CA 0.038 56.239 56.329 -0.214 0.000 1.766 58 c CB -0.793 41.600 42.510 -0.194 0.000 1.924 58 c HN 0.349 nan 8.230 nan 0.000 0.509 59 L N -0.455 120.730 121.223 -0.065 0.000 2.331 59 L HA 0.428 4.767 4.340 -0.003 0.000 0.268 59 L C 0.311 177.170 176.870 -0.019 0.000 1.015 59 L CA -0.185 54.635 54.840 -0.033 0.000 0.807 59 L CB 0.851 42.894 42.059 -0.026 0.000 1.293 59 L HN -0.062 nan 8.230 nan 0.000 0.451 60 T N -1.424 113.115 114.554 -0.025 0.000 2.937 60 T HA 0.158 4.506 4.350 -0.003 0.000 0.283 60 T C 0.685 175.368 174.700 -0.030 0.000 1.012 60 T CA -0.591 61.492 62.100 -0.028 0.000 0.997 60 T CB 1.531 70.383 68.868 -0.027 0.000 1.136 60 T HN 0.486 nan 8.240 nan 0.000 0.551 61 E N 1.285 121.461 120.200 -0.040 0.000 2.219 61 E HA -0.135 4.213 4.350 -0.003 0.000 0.198 61 E C 1.184 177.765 176.600 -0.032 0.000 0.998 61 E CA 1.140 57.513 56.400 -0.045 0.000 0.818 61 E CB -0.266 29.393 29.700 -0.068 0.000 0.741 61 E HN 0.710 nan 8.360 nan 0.000 0.477 62 N N -0.514 118.169 118.700 -0.027 0.000 2.467 62 N HA 0.067 4.805 4.740 -0.003 0.000 0.278 62 N C -0.420 175.082 175.510 -0.013 0.000 1.306 62 N CA -0.120 52.918 53.050 -0.019 0.000 0.905 62 N CB 0.636 39.110 38.487 -0.023 0.000 1.236 62 N HN -0.153 nan 8.380 nan 0.000 0.509 63 D N 0.729 121.122 120.400 -0.013 0.000 2.398 63 D HA 0.260 4.898 4.640 -0.003 0.000 0.210 63 D C -0.220 176.078 176.300 -0.002 0.000 1.094 63 D CA 0.225 54.218 54.000 -0.011 0.000 0.839 63 D CB 0.991 41.779 40.800 -0.020 0.000 0.963 63 D HN 0.351 nan 8.370 nan 0.000 0.506 64 L N 0.314 121.543 121.223 0.010 0.000 2.445 64 L HA 0.455 4.793 4.340 -0.003 0.000 0.262 64 L C -0.719 176.182 176.870 0.053 0.000 0.974 64 L CA -0.729 54.130 54.840 0.031 0.000 0.822 64 L CB 2.664 44.736 42.059 0.022 0.000 1.339 64 L HN -0.336 nan 8.230 nan 0.000 0.409 65 L N 1.961 123.245 121.223 0.102 0.000 2.334 65 L HA 0.712 5.050 4.340 -0.003 0.000 0.272 65 L C -0.738 176.203 176.870 0.119 0.000 1.020 65 L CA -1.075 53.828 54.840 0.106 0.000 0.812 65 L CB 2.334 44.481 42.059 0.147 0.000 1.264 65 L HN 0.247 nan 8.230 nan 0.000 0.439 66 V N 2.349 122.312 119.914 0.082 0.000 2.444 66 V HA 0.453 4.571 4.120 -0.003 0.000 0.294 66 V C -0.460 175.667 176.094 0.054 0.000 1.022 66 V CA -0.535 61.817 62.300 0.087 0.000 0.850 66 V CB 1.853 33.722 31.823 0.077 0.000 0.992 66 V HN 0.674 nan 8.190 nan 0.000 0.426 67 R N 5.856 126.375 120.500 0.032 0.000 2.343 67 R HA 0.730 5.068 4.340 -0.003 0.000 0.320 67 R C -1.173 175.138 176.300 0.019 0.000 0.956 67 R CA -0.472 55.611 56.100 -0.028 0.000 0.836 67 R CB 1.936 32.139 30.300 -0.162 0.000 1.151 67 R HN 0.557 nan 8.270 nan 0.000 0.450 68 I N 0.543 121.135 120.570 0.038 0.000 2.646 68 I HA 0.409 4.577 4.170 -0.003 0.000 0.299 68 I C 1.028 177.189 176.117 0.074 0.000 1.036 68 I CA -0.401 60.955 61.300 0.093 0.000 1.074 68 I CB 2.188 40.254 38.000 0.110 0.000 1.258 68 I HN 0.882 nan 8.210 nan 0.000 0.430 69 G N 3.207 112.072 108.800 0.109 0.000 2.179 69 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.260 69 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.260 69 G C 0.258 175.194 174.900 0.059 0.000 0.977 69 G CA -0.213 44.944 45.100 0.096 0.000 0.641 69 G HN 0.560 nan 8.290 nan 0.000 0.533 70 K N -0.809 119.652 120.400 0.103 0.000 2.202 70 K HA 0.501 4.819 4.320 -0.003 0.000 0.264 70 K C 0.818 177.650 176.600 0.387 0.000 1.010 70 K CA -0.007 56.353 56.287 0.121 0.000 0.940 70 K CB 1.003 33.483 32.500 -0.034 0.000 0.983 70 K HN 0.348 nan 8.250 nan 0.000 0.475 71 H N -0.164 119.032 119.070 0.209 0.000 2.258 71 H HA 0.104 4.659 4.556 -0.003 0.000 0.250 71 H C 0.162 175.716 175.328 0.377 0.000 0.908 71 H CA 0.293 56.505 56.048 0.274 0.000 1.096 71 H CB 0.269 30.086 29.762 0.091 0.000 1.422 71 H HN 0.480 nan 8.280 nan 0.000 0.469 72 S N 0.780 116.583 115.700 0.171 0.000 2.549 72 S HA 0.034 4.502 4.470 -0.003 0.000 0.283 72 S C 1.501 176.084 174.600 -0.029 0.000 1.320 72 S CA -0.148 58.077 58.200 0.040 0.000 1.058 72 S CB 0.572 63.768 63.200 -0.006 0.000 0.882 72 S HN 0.555 nan 8.310 nan 0.000 0.498 73 R N 2.081 122.559 120.500 -0.036 0.000 2.120 73 R HA -0.073 4.265 4.340 -0.003 0.000 0.234 73 R C 1.337 177.505 176.300 -0.220 0.000 1.123 73 R CA 2.104 58.028 56.100 -0.294 0.000 0.975 73 R CB -0.278 30.006 30.300 -0.025 0.000 0.866 73 R HN 0.853 nan 8.270 nan 0.000 0.446 74 T N -2.155 112.335 114.554 -0.108 0.000 2.989 74 T HA 0.120 4.468 4.350 -0.003 0.000 0.250 74 T C 0.497 175.160 174.700 -0.061 0.000 0.981 74 T CA -0.447 61.614 62.100 -0.064 0.000 0.980 74 T CB -0.007 68.853 68.868 -0.012 0.000 1.133 74 T HN 0.256 nan 8.240 nan 0.000 0.489 75 R N 0.543 121.012 120.500 -0.053 0.000 2.410 75 R HA 0.527 4.866 4.340 -0.003 0.000 0.288 75 R C -0.013 176.261 176.300 -0.044 0.000 1.051 75 R CA -0.815 55.270 56.100 -0.025 0.000 1.021 75 R CB 0.290 30.582 30.300 -0.013 0.000 1.032 75 R HN 0.163 nan 8.270 nan 0.000 0.481 76 Y N 1.704 121.934 120.300 -0.116 0.000 2.190 76 Y HA -0.057 4.491 4.550 -0.004 0.000 0.405 76 Y C 1.328 177.171 175.900 -0.095 0.000 1.262 76 Y CA 0.580 58.607 58.100 -0.121 0.000 1.867 76 Y CB 0.495 38.892 38.460 -0.106 0.000 1.579 76 Y HN 0.794 nan 8.280 nan 0.000 0.726 77 R N -0.624 119.637 120.500 -0.397 0.000 2.840 77 R HA 0.215 4.553 4.340 -0.003 0.000 0.173 77 R C 0.193 176.395 176.300 -0.164 0.000 0.791 77 R CA 0.452 56.419 56.100 -0.221 0.000 1.069 77 R CB 0.067 30.418 30.300 0.085 0.000 1.537 77 R HN 0.764 nan 8.270 nan 0.000 0.609 78 N N -0.026 118.585 118.700 -0.149 0.000 2.328 78 N HA 0.275 5.013 4.740 -0.003 0.000 0.247 78 N C 0.311 175.738 175.510 -0.137 0.000 1.165 78 N CA -0.085 52.908 53.050 -0.095 0.000 0.873 78 N CB 0.896 39.360 38.487 -0.038 0.000 1.125 78 N HN 0.168 nan 8.380 nan 0.000 0.513 79 I N -0.344 120.077 120.570 -0.250 0.000 3.570 79 I HA 0.039 4.207 4.170 -0.003 0.000 0.270 79 I C 0.774 176.754 176.117 -0.228 0.000 1.162 79 I CA -0.009 61.092 61.300 -0.332 0.000 1.413 79 I CB 0.271 37.916 38.000 -0.592 0.000 1.437 79 I HN 0.137 nan 8.210 nan 0.000 0.457 80 E N 2.599 122.622 120.200 -0.296 0.000 2.349 80 E HA 0.285 4.633 4.350 -0.003 0.000 0.262 80 E C -0.425 176.104 176.600 -0.119 0.000 1.088 80 E CA -0.572 55.701 56.400 -0.212 0.000 0.899 80 E CB 1.113 30.637 29.700 -0.293 0.000 1.044 80 E HN -0.145 nan 8.360 nan 0.000 0.420 81 K N 2.580 122.957 120.400 -0.039 0.000 2.463 81 K HA 0.379 4.697 4.320 -0.003 0.000 0.255 81 K C -1.077 175.534 176.600 0.020 0.000 0.942 81 K CA -0.700 55.595 56.287 0.014 0.000 0.814 81 K CB 1.312 33.834 32.500 0.037 0.000 1.122 81 K HN 0.610 nan 8.250 nan 0.000 0.425 82 I N 2.524 123.117 120.570 0.039 0.000 2.325 82 I HA 0.199 4.367 4.170 -0.003 0.000 0.291 82 I C 0.251 176.381 176.117 0.022 0.000 1.019 82 I CA -0.182 61.133 61.300 0.025 0.000 1.302 82 I CB 1.344 39.361 38.000 0.030 0.000 1.401 82 I HN 0.309 nan 8.210 nan 0.000 0.485 83 S N 6.747 122.460 115.700 0.022 0.000 2.607 83 S HA 0.688 5.156 4.470 -0.003 0.000 0.303 83 S C -0.320 174.287 174.600 0.011 0.000 1.086 83 S CA -0.878 57.330 58.200 0.014 0.000 0.995 83 S CB 2.107 65.317 63.200 0.018 0.000 1.084 83 S HN 0.407 nan 8.310 nan 0.000 0.507 84 M N 1.668 121.266 119.600 -0.004 0.000 2.762 84 M HA 0.583 5.061 4.480 -0.003 0.000 0.306 84 M C -1.070 175.213 176.300 -0.028 0.000 1.223 84 M CA -0.531 54.763 55.300 -0.010 0.000 0.896 84 M CB 0.848 33.437 32.600 -0.018 0.000 1.684 84 M HN 0.469 nan 8.290 nan 0.000 0.491 85 L N 0.281 121.483 121.223 -0.036 0.000 2.334 85 L HA 0.382 4.720 4.340 -0.003 0.000 0.273 85 L C 1.139 177.959 176.870 -0.083 0.000 1.013 85 L CA -0.163 54.640 54.840 -0.061 0.000 0.816 85 L CB 2.044 44.075 42.059 -0.047 0.000 1.278 85 L HN 0.801 nan 8.230 nan 0.000 0.431 86 E N 0.865 120.994 120.200 -0.119 0.000 2.110 86 E HA 0.132 4.480 4.350 -0.003 0.000 0.193 86 E C -0.022 176.486 176.600 -0.153 0.000 0.950 86 E CA 0.531 56.853 56.400 -0.129 0.000 0.840 86 E CB 0.750 30.358 29.700 -0.153 0.000 0.809 86 E HN 0.262 nan 8.360 nan 0.000 0.465 87 K N 0.408 120.688 120.400 -0.200 0.000 2.532 87 K HA 0.451 4.769 4.320 -0.003 0.000 0.265 87 K C -1.450 174.963 176.600 -0.312 0.000 0.948 87 K CA -0.637 55.465 56.287 -0.308 0.000 0.842 87 K CB 1.893 34.130 32.500 -0.438 0.000 1.392 87 K HN 0.044 nan 8.250 nan 0.000 0.436 88 I N 2.917 123.270 120.570 -0.361 0.000 2.436 88 I HA 0.327 4.495 4.170 -0.003 0.000 0.289 88 I C -1.143 174.805 176.117 -0.283 0.000 1.010 88 I CA -0.902 60.288 61.300 -0.182 0.000 1.098 88 I CB 1.244 39.202 38.000 -0.070 0.000 1.266 88 I HN 0.407 nan 8.210 nan 0.000 0.434 89 Y N 6.513 126.956 120.300 0.237 0.000 2.326 89 Y HA 0.533 5.081 4.550 -0.003 0.000 0.331 89 Y C -0.002 176.142 175.900 0.407 0.000 0.962 89 Y CA -0.583 57.699 58.100 0.304 0.000 1.167 89 Y CB 1.342 39.982 38.460 0.301 0.000 1.148 89 Y HN 0.323 nan 8.280 nan 0.000 0.463 90 I N 3.282 124.111 120.570 0.432 0.000 2.437 90 I HA 0.164 4.333 4.170 -0.003 0.000 0.298 90 I C 0.369 176.602 176.117 0.194 0.000 0.984 90 I CA -1.002 60.456 61.300 0.265 0.000 1.214 90 I CB 0.921 39.003 38.000 0.137 0.000 1.365 90 I HN 0.593 nan 8.210 nan 0.000 0.469 91 H N 8.322 127.232 119.070 -0.267 0.000 3.125 91 H HA 0.015 4.569 4.556 -0.004 0.000 0.310 91 H C -1.652 173.586 175.328 -0.150 0.000 0.980 91 H CA -1.002 54.626 56.048 -0.700 0.000 1.422 91 H CB 1.194 30.478 29.762 -0.797 0.000 1.432 91 H HN 0.363 nan 8.280 nan 0.000 0.577 92 P HA -0.096 nan 4.420 nan 0.000 0.222 92 P C 0.737 178.154 177.300 0.194 0.000 1.147 92 P CA 1.112 64.266 63.100 0.088 0.000 0.790 92 P CB 0.330 32.062 31.700 0.055 0.000 0.780 93 R N -1.271 119.458 120.500 0.381 0.000 2.466 93 R HA 0.105 4.443 4.340 -0.003 0.000 0.279 93 R C 0.234 176.573 176.300 0.064 0.000 0.976 93 R CA -0.745 55.454 56.100 0.165 0.000 1.081 93 R CB -0.410 29.933 30.300 0.072 0.000 1.215 93 R HN 0.172 nan 8.270 nan 0.000 0.546 94 Y N 1.963 122.287 120.300 0.040 0.000 2.721 94 Y HA -0.068 4.480 4.550 -0.003 0.000 0.329 94 Y C -0.170 175.727 175.900 -0.005 0.000 1.211 94 Y CA -0.425 57.676 58.100 0.002 0.000 1.512 94 Y CB 0.111 38.628 38.460 0.094 0.000 1.249 94 Y HN -0.091 nan 8.280 nan 0.000 0.549 95 N N 8.566 127.017 118.700 -0.414 0.000 2.609 95 N HA 0.059 4.797 4.740 -0.003 0.000 0.234 95 N C -0.384 174.687 175.510 -0.731 0.000 1.001 95 N CA -0.779 51.933 53.050 -0.562 0.000 0.926 95 N CB -0.046 38.232 38.487 -0.348 0.000 1.130 95 N HN 0.832 nan 8.380 nan 0.000 0.510 96 W N 3.926 124.727 121.300 -0.831 0.000 3.043 96 W HA 0.207 4.863 4.660 -0.007 0.000 0.435 96 W C 0.840 177.170 176.519 -0.316 0.000 0.851 96 W CA -0.617 56.355 57.345 -0.621 0.000 2.031 96 W CB -0.838 28.350 29.460 -0.454 0.000 0.919 96 W HN 0.590 nan 8.180 nan 0.000 0.796 97 E N 3.315 123.304 120.200 -0.352 0.000 2.365 97 E HA -0.379 3.970 4.350 -0.003 0.000 0.252 97 E C 1.261 177.675 176.600 -0.311 0.000 1.017 97 E CA 3.272 59.501 56.400 -0.285 0.000 1.051 97 E CB -0.358 29.184 29.700 -0.263 0.000 0.978 97 E HN 0.386 nan 8.360 nan 0.000 0.523 98 N N -0.367 118.138 118.700 -0.324 0.000 2.197 98 N HA 0.078 4.816 4.740 -0.003 0.000 0.228 98 N C 0.104 175.352 175.510 -0.438 0.000 1.212 98 N CA 0.237 53.032 53.050 -0.426 0.000 0.883 98 N CB 0.222 38.518 38.487 -0.319 0.000 1.107 98 N HN 0.439 nan 8.380 nan 0.000 0.519 99 L N 0.115 121.170 121.223 -0.279 0.000 3.608 99 L HA -0.230 4.108 4.340 -0.003 0.000 0.422 99 L C -0.685 176.229 176.870 0.074 0.000 1.260 99 L CA 0.525 55.328 54.840 -0.061 0.000 0.889 99 L CB -1.610 40.425 42.059 -0.040 0.000 1.821 99 L HN 0.254 nan 8.230 nan 0.000 0.884 100 D N 1.587 121.974 120.400 -0.022 0.000 2.351 100 D HA 0.345 4.983 4.640 -0.003 0.000 0.251 100 D C 0.720 177.055 176.300 0.058 0.000 1.137 100 D CA 0.251 54.264 54.000 0.022 0.000 0.879 100 D CB 0.484 41.251 40.800 -0.056 0.000 1.181 100 D HN 0.216 nan 8.370 nan 0.000 0.448 101 R N 2.221 122.749 120.500 0.048 0.000 3.157 101 R HA -0.170 4.168 4.340 -0.003 0.000 0.259 101 R C -0.989 175.375 176.300 0.108 0.000 1.018 101 R CA 0.240 56.311 56.100 -0.048 0.000 0.678 101 R CB -1.682 28.397 30.300 -0.369 0.000 1.225 101 R HN 0.442 nan 8.270 nan 0.000 0.408 102 D N 1.607 122.109 120.400 0.170 0.000 2.558 102 D HA 0.378 5.016 4.640 -0.003 0.000 0.221 102 D C -0.256 176.086 176.300 0.069 0.000 1.143 102 D CA 0.083 54.180 54.000 0.162 0.000 1.010 102 D CB 0.197 41.174 40.800 0.294 0.000 1.068 102 D HN 0.393 nan 8.370 nan 0.000 0.511 103 I N 0.926 121.483 120.570 -0.020 0.000 2.775 103 I HA 0.658 4.826 4.170 -0.003 0.000 0.295 103 I C -1.844 174.310 176.117 0.061 0.000 1.287 103 I CA -0.599 60.739 61.300 0.064 0.000 1.029 103 I CB 1.739 39.814 38.000 0.125 0.000 1.282 103 I HN 0.246 nan 8.210 nan 0.000 0.426 104 A N 7.098 130.051 122.820 0.221 0.000 2.574 104 A HA 0.787 5.105 4.320 -0.003 0.000 0.297 104 A C -2.112 175.713 177.584 0.402 0.000 1.062 104 A CA -0.471 51.759 52.037 0.322 0.000 0.686 104 A CB 1.653 20.741 19.000 0.147 0.000 1.285 104 A HN 0.607 nan 8.150 nan 0.000 0.403 105 L N 1.440 122.963 121.223 0.499 0.000 2.334 105 L HA 0.724 5.062 4.340 -0.003 0.000 0.273 105 L C -0.363 176.778 176.870 0.451 0.000 1.013 105 L CA -0.323 54.801 54.840 0.473 0.000 0.816 105 L CB 1.953 44.272 42.059 0.432 0.000 1.278 105 L HN 0.767 nan 8.230 nan 0.000 0.431 106 M N 3.099 122.936 119.600 0.397 0.000 2.197 106 M HA 0.361 4.839 4.480 -0.003 0.000 0.301 106 M C -0.897 175.434 176.300 0.051 0.000 0.987 106 M CA -0.699 54.715 55.300 0.190 0.000 0.921 106 M CB 2.082 34.755 32.600 0.122 0.000 1.569 106 M HN 0.193 nan 8.290 nan 0.000 0.431 107 K N 4.118 124.377 120.400 -0.235 0.000 2.253 107 K HA 0.568 4.886 4.320 -0.003 0.000 0.277 107 K C -1.260 175.126 176.600 -0.356 0.000 1.053 107 K CA -0.155 55.708 56.287 -0.707 0.000 0.892 107 K CB 0.523 32.588 32.500 -0.726 0.000 1.102 107 K HN 0.695 nan 8.250 nan 0.000 0.469 108 L N 4.053 125.093 121.223 -0.305 0.000 2.464 108 L HA 0.221 4.559 4.340 -0.003 0.000 0.264 108 L C 1.562 178.331 176.870 -0.168 0.000 1.199 108 L CA -0.200 54.541 54.840 -0.166 0.000 0.818 108 L CB 0.603 42.603 42.059 -0.099 0.000 1.102 108 L HN 0.761 nan 8.230 nan 0.000 0.473 109 K N 0.417 120.753 120.400 -0.107 0.000 2.186 109 K HA 0.046 4.364 4.320 -0.003 0.000 0.202 109 K C 0.345 176.896 176.600 -0.081 0.000 1.052 109 K CA 0.994 57.225 56.287 -0.093 0.000 0.965 109 K CB 0.378 32.838 32.500 -0.066 0.000 0.746 109 K HN 0.417 nan 8.250 nan 0.000 0.457 110 K N 0.279 120.638 120.400 -0.069 0.000 2.512 110 K HA 0.313 4.631 4.320 -0.003 0.000 0.263 110 K C -2.821 173.745 176.600 -0.056 0.000 0.966 110 K CA -2.339 53.912 56.287 -0.058 0.000 0.851 110 K CB 2.062 34.536 32.500 -0.042 0.000 1.395 110 K HN -0.198 nan 8.250 nan 0.000 0.440 111 P HA 0.077 nan 4.420 nan 0.000 0.275 111 P C -0.648 176.623 177.300 -0.048 0.000 1.228 111 P CA -0.443 62.624 63.100 -0.054 0.000 0.786 111 P CB 1.002 32.661 31.700 -0.069 0.000 0.927 112 V N 2.030 121.927 119.914 -0.028 0.000 2.743 112 V HA 0.482 4.600 4.120 -0.003 0.000 0.301 112 V C 0.676 176.708 176.094 -0.103 0.000 1.057 112 V CA -0.389 61.910 62.300 -0.001 0.000 1.006 112 V CB 1.209 33.092 31.823 0.101 0.000 1.024 112 V HN 0.792 nan 8.190 nan 0.000 0.473 113 A N 3.756 126.535 122.820 -0.069 0.000 2.324 113 A HA 0.812 5.130 4.320 -0.003 0.000 0.330 113 A C -0.710 176.914 177.584 0.065 0.000 1.165 113 A CA -0.459 51.484 52.037 -0.158 0.000 0.813 113 A CB 0.447 19.401 19.000 -0.077 0.000 1.197 113 A HN 0.520 nan 8.150 nan 0.000 0.484 114 F N 1.447 121.430 119.950 0.055 0.000 2.410 114 F HA 0.516 5.041 4.527 -0.003 0.000 0.334 114 F C 1.338 177.192 175.800 0.089 0.000 1.134 114 F CA -0.134 57.915 58.000 0.082 0.000 1.227 114 F CB 0.988 40.041 39.000 0.088 0.000 1.194 114 F HN 0.747 nan 8.300 nan 0.000 0.571 115 S N -0.182 115.693 115.700 0.292 0.000 2.973 115 S HA 0.390 4.859 4.470 -0.003 0.000 0.317 115 S C 0.128 174.765 174.600 0.061 0.000 1.196 115 S CA -0.682 57.618 58.200 0.167 0.000 0.894 115 S CB 1.222 64.539 63.200 0.196 0.000 1.292 115 S HN 0.333 nan 8.310 nan 0.000 0.614 116 D N -0.097 120.227 120.400 -0.127 0.000 2.269 116 D HA 0.105 4.743 4.640 -0.003 0.000 0.208 116 D C 0.823 176.786 176.300 -0.562 0.000 0.963 116 D CA 1.296 55.039 54.000 -0.427 0.000 0.864 116 D CB -0.269 40.138 40.800 -0.654 0.000 0.936 116 D HN 0.553 nan 8.370 nan 0.000 0.505 117 Y N -0.411 119.873 120.300 -0.026 0.000 2.481 117 Y HA 0.343 4.891 4.550 -0.003 0.000 0.258 117 Y C 0.763 176.645 175.900 -0.031 0.000 1.103 117 Y CA -0.042 58.024 58.100 -0.056 0.000 1.287 117 Y CB 0.875 39.309 38.460 -0.043 0.000 1.108 117 Y HN -0.183 nan 8.280 nan 0.000 0.529 118 I N 0.231 120.885 120.570 0.140 0.000 2.468 118 I HA 0.298 4.467 4.170 -0.003 0.000 0.284 118 I C -1.360 174.836 176.117 0.131 0.000 1.038 118 I CA -0.510 60.881 61.300 0.153 0.000 1.083 118 I CB 1.557 39.694 38.000 0.229 0.000 1.223 118 I HN 0.003 nan 8.210 nan 0.000 0.443 119 H N 7.202 126.207 119.070 -0.109 0.000 3.099 119 H HA 0.348 4.902 4.556 -0.003 0.000 0.342 119 H C -2.844 172.397 175.328 -0.145 0.000 1.054 119 H CA -0.960 54.913 56.048 -0.292 0.000 1.328 119 H CB 2.950 32.617 29.762 -0.159 0.000 1.876 119 H HN 0.224 nan 8.280 nan 0.000 0.495 120 P HA 0.009 nan 4.420 nan 0.000 0.269 120 P C -0.277 177.025 177.300 0.003 0.000 1.209 120 P CA -0.052 62.910 63.100 -0.230 0.000 0.776 120 P CB 1.617 33.080 31.700 -0.395 0.000 0.876 121 V N 3.699 123.578 119.914 -0.059 0.000 3.036 121 V HA 0.207 4.325 4.120 -0.003 0.000 0.308 121 V C 0.026 175.937 176.094 -0.305 0.000 1.070 121 V CA -0.349 61.681 62.300 -0.450 0.000 1.056 121 V CB 1.189 32.469 31.823 -0.904 0.000 1.084 121 V HN 0.710 nan 8.190 nan 0.000 0.471 122 C N 4.933 123.985 119.300 -0.413 0.000 2.398 122 C HA 0.526 4.984 4.460 -0.003 0.000 0.364 122 C C 0.180 175.096 174.990 -0.125 0.000 1.219 122 C CA -0.866 57.938 59.018 -0.358 0.000 2.312 122 C CB 0.265 27.494 27.740 -0.852 0.000 2.428 122 C HN 0.743 nan 8.230 nan 0.000 0.564 123 L N 4.389 125.644 121.223 0.052 0.000 2.357 123 L HA 0.409 4.747 4.340 -0.003 0.000 0.273 123 L C -1.865 175.241 176.870 0.393 0.000 1.080 123 L CA -1.310 53.647 54.840 0.194 0.000 0.803 123 L CB 1.071 43.214 42.059 0.141 0.000 1.174 123 L HN 0.458 nan 8.230 nan 0.000 0.443 124 P HA 0.099 nan 4.420 nan 0.000 0.279 124 P C -1.394 176.046 177.300 0.234 0.000 1.239 124 P CA -0.444 62.787 63.100 0.219 0.000 0.789 124 P CB 0.896 32.617 31.700 0.036 0.000 0.933 125 D N 2.710 123.139 120.400 0.048 0.000 2.432 125 D HA 0.139 4.777 4.640 -0.003 0.000 0.258 125 D C 1.122 177.239 176.300 -0.305 0.000 1.146 125 D CA -0.663 53.382 54.000 0.076 0.000 1.015 125 D CB 1.321 42.152 40.800 0.052 0.000 1.107 125 D HN 0.219 nan 8.370 nan 0.000 0.529 126 R N -0.251 120.104 120.500 -0.242 0.000 2.119 126 R HA -0.160 4.178 4.340 -0.003 0.000 0.246 126 R C 1.773 177.812 176.300 -0.434 0.000 1.146 126 R CA 1.402 57.199 56.100 -0.505 0.000 0.962 126 R CB -0.245 30.016 30.300 -0.065 0.000 0.863 126 R HN 0.565 nan 8.270 nan 0.000 0.442 127 E N 0.266 120.311 120.200 -0.260 0.000 2.107 127 E HA -0.018 4.330 4.350 -0.003 0.000 0.191 127 E C 0.371 176.815 176.600 -0.261 0.000 0.982 127 E CA 0.673 56.945 56.400 -0.213 0.000 0.809 127 E CB -0.134 29.485 29.700 -0.135 0.000 0.756 127 E HN 0.193 nan 8.360 nan 0.000 0.459 128 T N 2.114 116.470 114.554 -0.330 0.000 2.751 128 T HA 0.204 4.552 4.350 -0.003 0.000 0.290 128 T C 0.905 175.370 174.700 -0.390 0.000 0.919 128 T CA 0.078 61.936 62.100 -0.403 0.000 1.136 128 T CB 0.692 69.172 68.868 -0.646 0.000 0.875 128 T HN 0.066 nan 8.240 nan 0.000 0.532 129 L N 3.126 124.322 121.223 -0.044 0.000 2.058 129 L HA -0.111 4.227 4.340 -0.003 0.000 0.485 129 L C 0.215 177.129 176.870 0.073 0.000 0.735 129 L CA 0.834 55.712 54.840 0.062 0.000 2.852 129 L CB -0.832 41.177 42.059 -0.083 0.000 0.918 129 L HN 0.638 nan 8.230 nan 0.000 0.669 130 L N 1.623 122.773 121.223 -0.120 0.000 2.397 130 L HA 0.395 4.733 4.340 -0.003 0.000 0.263 130 L C 0.109 176.807 176.870 -0.287 0.000 1.136 130 L CA 0.323 55.023 54.840 -0.232 0.000 1.019 130 L CB 0.489 42.339 42.059 -0.349 0.000 1.352 130 L HN 0.185 nan 8.230 nan 0.000 0.420 131 Q N 1.567 121.118 119.800 -0.415 0.000 2.375 131 Q HA 0.615 4.953 4.340 -0.003 0.000 0.271 131 Q C -0.287 175.399 176.000 -0.523 0.000 1.074 131 Q CA -0.903 54.561 55.803 -0.565 0.000 0.808 131 Q CB 2.759 30.969 28.738 -0.881 0.000 1.327 131 Q HN 0.596 nan 8.270 nan 0.000 0.441 132 A N 0.729 123.340 122.820 -0.348 0.000 2.565 132 A HA 0.385 4.703 4.320 -0.003 0.000 0.237 132 A C 1.218 178.680 177.584 -0.202 0.000 1.053 132 A CA 1.260 53.156 52.037 -0.235 0.000 0.755 132 A CB -0.647 18.246 19.000 -0.178 0.000 0.980 132 A HN 1.079 nan 8.150 nan 0.000 0.506 133 G N 0.437 109.183 108.800 -0.091 0.000 2.268 133 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.240 133 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.240 133 G C 0.169 175.166 174.900 0.160 0.000 1.010 133 G CA 0.413 45.523 45.100 0.016 0.000 0.618 133 G HN 0.796 nan 8.290 nan 0.000 0.516 134 Y N 1.796 122.061 120.300 -0.058 0.000 2.411 134 Y HA 0.511 5.059 4.550 -0.003 0.000 0.333 134 Y C 1.202 177.087 175.900 -0.025 0.000 1.186 134 Y CA -0.752 57.318 58.100 -0.051 0.000 1.381 134 Y CB 0.571 38.986 38.460 -0.075 0.000 1.273 134 Y HN 0.108 nan 8.280 nan 0.000 0.546 135 K N 1.572 122.037 120.400 0.109 0.000 2.143 135 K HA 0.589 4.907 4.320 -0.003 0.000 0.272 135 K C 0.363 176.963 176.600 0.001 0.000 1.001 135 K CA -0.395 55.928 56.287 0.058 0.000 0.915 135 K CB 1.391 33.910 32.500 0.031 0.000 1.047 135 K HN 0.889 nan 8.250 nan 0.000 0.458 136 G N 1.252 109.999 108.800 -0.089 0.000 3.175 136 G HA2 0.536 4.494 3.960 -0.003 0.000 0.255 136 G HA3 0.536 4.494 3.960 -0.003 0.000 0.255 136 G C -1.318 173.280 174.900 -0.503 0.000 1.352 136 G CA -0.543 44.250 45.100 -0.512 0.000 1.037 136 G HN 0.524 nan 8.290 nan 0.000 0.556 137 R N -0.892 119.229 120.500 -0.632 0.000 2.574 137 R HA 0.574 4.912 4.340 -0.003 0.000 0.288 137 R C -1.837 174.313 176.300 -0.251 0.000 1.004 137 R CA -0.433 55.513 56.100 -0.256 0.000 0.895 137 R CB 2.215 32.493 30.300 -0.036 0.000 1.191 137 R HN 0.344 nan 8.270 nan 0.000 0.444 138 V N 3.370 123.252 119.914 -0.053 0.000 2.459 138 V HA 0.466 4.584 4.120 -0.003 0.000 0.295 138 V C -0.110 176.011 176.094 0.045 0.000 1.029 138 V CA -0.637 61.719 62.300 0.093 0.000 0.874 138 V CB 1.772 33.757 31.823 0.270 0.000 0.985 138 V HN 0.949 nan 8.190 nan 0.000 0.438 139 T N 1.197 115.767 114.554 0.027 0.000 2.856 139 T HA 0.936 5.284 4.350 -0.003 0.000 0.283 139 T C 0.022 174.659 174.700 -0.106 0.000 1.008 139 T CA -0.376 61.674 62.100 -0.083 0.000 0.997 139 T CB 2.027 70.812 68.868 -0.139 0.000 0.992 139 T HN 1.221 nan 8.240 nan 0.000 0.454 140 G N 0.114 108.781 108.800 -0.221 0.000 2.495 140 G HA2 0.436 4.394 3.960 -0.003 0.000 0.294 140 G HA3 0.436 4.394 3.960 -0.003 0.000 0.294 140 G C -1.337 173.372 174.900 -0.318 0.000 1.397 140 G CA -0.887 44.071 45.100 -0.236 0.000 0.790 140 G HN 0.658 nan 8.290 nan 0.000 0.486 141 W N 1.354 122.693 121.300 0.066 0.000 2.937 141 W HA 0.434 5.091 4.660 -0.004 0.000 0.435 141 W C 0.761 177.316 176.519 0.059 0.000 0.912 141 W CA -0.109 57.267 57.345 0.052 0.000 2.209 141 W CB 0.755 30.251 29.460 0.060 0.000 1.144 141 W HN 0.758 nan 8.180 nan 0.000 0.762 142 G N 0.947 109.869 108.800 0.203 0.000 2.606 142 G HA2 0.145 4.103 3.960 -0.003 0.000 0.262 142 G HA3 0.145 4.103 3.960 -0.003 0.000 0.262 142 G C -0.094 174.885 174.900 0.132 0.000 1.394 142 G CA -0.641 44.562 45.100 0.173 0.000 1.044 142 G HN -0.166 nan 8.290 nan 0.000 0.553 143 N N 0.153 118.925 118.700 0.120 0.000 2.492 143 N HA 0.084 4.822 4.740 -0.003 0.000 0.262 143 N C 1.390 176.948 175.510 0.080 0.000 1.202 143 N CA -0.134 52.976 53.050 0.099 0.000 0.926 143 N CB 1.359 39.911 38.487 0.109 0.000 1.078 143 N HN 0.290 nan 8.380 nan 0.000 0.454 144 L N 0.995 122.255 121.223 0.061 0.000 2.478 144 L HA 0.031 4.369 4.340 -0.003 0.000 0.223 144 L C 0.886 177.774 176.870 0.030 0.000 1.140 144 L CA 0.739 55.605 54.840 0.044 0.000 0.842 144 L CB -0.380 41.700 42.059 0.034 0.000 0.953 144 L HN 0.618 nan 8.230 nan 0.000 0.452 145 K N -1.152 119.262 120.400 0.024 0.000 2.614 145 K HA 0.353 4.671 4.320 -0.003 0.000 0.293 145 K C -1.197 175.393 176.600 -0.016 0.000 1.045 145 K CA -0.921 55.361 56.287 -0.008 0.000 0.880 145 K CB 1.024 33.502 32.500 -0.037 0.000 1.552 145 K HN -0.218 nan 8.250 nan 0.000 0.404 146 E N 1.247 121.387 120.200 -0.099 0.000 2.152 146 E HA 0.079 4.427 4.350 -0.003 0.000 0.285 146 E C 0.008 176.390 176.600 -0.363 0.000 1.043 146 E CA -0.153 56.108 56.400 -0.231 0.000 0.839 146 E CB 1.125 30.543 29.700 -0.471 0.000 1.069 146 E HN 0.682 nan 8.360 nan 0.000 0.399 147 T N -0.516 113.926 114.554 -0.186 0.000 3.044 147 T HA -0.032 4.316 4.350 -0.003 0.000 0.250 147 T C 1.121 175.784 174.700 -0.061 0.000 1.081 147 T CA -0.538 61.500 62.100 -0.103 0.000 1.040 147 T CB -0.045 68.837 68.868 0.023 0.000 0.962 147 T HN 0.683 nan 8.240 nan 0.000 0.506 148 W N 3.163 124.476 121.300 0.022 0.000 3.228 148 W HA 0.245 4.904 4.660 -0.002 0.000 0.257 148 W C -0.450 176.079 176.519 0.016 0.000 1.338 148 W CA -0.948 56.408 57.345 0.018 0.000 1.472 148 W CB -1.215 28.256 29.460 0.019 0.000 1.080 148 W HN 0.202 nan 8.180 nan 0.000 0.730 149 K N 0.625 121.027 120.400 0.003 0.000 2.580 149 K HA 0.073 4.391 4.320 -0.003 0.000 0.278 149 K C 1.491 178.099 176.600 0.014 0.000 0.960 149 K CA 0.721 57.014 56.287 0.011 0.000 0.988 149 K CB 0.193 32.704 32.500 0.018 0.000 0.887 149 K HN 0.106 nan 8.250 nan 0.000 0.509 150 G N 1.402 110.214 108.800 0.020 0.000 2.838 150 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.210 150 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.210 150 G C -0.115 174.814 174.900 0.049 0.000 1.153 150 G CA 0.149 45.266 45.100 0.028 0.000 0.778 150 G HN 0.461 nan 8.290 nan 0.000 0.539 151 Q N 0.578 120.410 119.800 0.053 0.000 2.289 151 Q HA 0.315 4.653 4.340 -0.003 0.000 0.270 151 Q C -2.968 173.077 176.000 0.074 0.000 1.038 151 Q CA -1.834 54.013 55.803 0.074 0.000 0.812 151 Q CB 3.098 31.876 28.738 0.066 0.000 1.300 151 Q HN 0.090 nan 8.270 nan 0.000 0.427 152 P HA 0.111 nan 4.420 nan 0.000 0.278 152 P C 0.418 177.777 177.300 0.097 0.000 1.258 152 P CA -0.261 62.890 63.100 0.085 0.000 0.811 152 P CB 1.186 32.941 31.700 0.092 0.000 1.063 153 S N 0.043 115.779 115.700 0.060 0.000 2.503 153 S HA 0.142 4.610 4.470 -0.003 0.000 0.217 153 S C 0.595 175.222 174.600 0.044 0.000 0.999 153 S CA 0.164 58.394 58.200 0.050 0.000 0.914 153 S CB -0.159 63.054 63.200 0.020 0.000 0.782 153 S HN 0.274 nan 8.310 nan 0.000 0.520 154 V N 1.458 121.379 119.914 0.012 0.000 3.040 154 V HA 0.499 4.617 4.120 -0.003 0.000 0.312 154 V C -0.555 175.480 176.094 -0.099 0.000 1.115 154 V CA -1.233 60.976 62.300 -0.152 0.000 0.998 154 V CB 1.954 33.587 31.823 -0.316 0.000 1.042 154 V HN 0.494 nan 8.190 nan 0.000 0.433 155 L N 3.789 124.865 121.223 -0.246 0.000 2.559 155 L HA 0.132 4.470 4.340 -0.003 0.000 0.282 155 L C -0.043 176.642 176.870 -0.309 0.000 1.232 155 L CA 1.051 55.546 54.840 -0.575 0.000 0.885 155 L CB 0.208 41.921 42.059 -0.576 0.000 1.131 155 L HN 0.617 nan 8.230 nan 0.000 0.498 156 Q N 4.196 123.816 119.800 -0.299 0.000 2.312 156 Q HA 0.536 4.874 4.340 -0.003 0.000 0.263 156 Q C -1.154 174.773 176.000 -0.122 0.000 0.995 156 Q CA -0.644 55.073 55.803 -0.143 0.000 0.853 156 Q CB 2.154 30.845 28.738 -0.078 0.000 1.300 156 Q HN 0.518 nan 8.270 nan 0.000 0.448 157 V N 1.910 121.783 119.914 -0.068 0.000 2.495 157 V HA 0.617 4.735 4.120 -0.003 0.000 0.298 157 V C -0.340 175.752 176.094 -0.003 0.000 1.031 157 V CA -0.786 61.483 62.300 -0.051 0.000 0.871 157 V CB 1.996 33.790 31.823 -0.048 0.000 0.988 157 V HN 0.518 nan 8.190 nan 0.000 0.432 158 V N 4.065 123.993 119.914 0.023 0.000 2.876 158 V HA 0.631 4.749 4.120 -0.003 0.000 0.312 158 V C -1.085 175.042 176.094 0.056 0.000 1.085 158 V CA -0.612 61.725 62.300 0.062 0.000 0.945 158 V CB 2.673 34.555 31.823 0.097 0.000 1.017 158 V HN 0.980 nan 8.190 nan 0.000 0.428 159 N N 5.363 124.110 118.700 0.079 0.000 2.469 159 N HA 0.749 5.487 4.740 -0.003 0.000 0.253 159 N C -1.101 174.467 175.510 0.098 0.000 0.970 159 N CA -0.294 52.792 53.050 0.059 0.000 0.940 159 N CB 1.295 39.830 38.487 0.080 0.000 1.128 159 N HN 0.620 nan 8.380 nan 0.000 0.503 160 L N 0.040 121.294 121.223 0.052 0.000 2.350 160 L HA 0.859 5.197 4.340 -0.003 0.000 0.260 160 L C -2.730 174.129 176.870 -0.018 0.000 1.015 160 L CA -2.187 52.642 54.840 -0.018 0.000 0.821 160 L CB 1.521 43.580 42.059 -0.001 0.000 1.370 160 L HN 0.252 nan 8.230 nan 0.000 0.416 161 P HA 0.317 nan 4.420 nan 0.000 0.278 161 P C -0.469 176.819 177.300 -0.020 0.000 1.238 161 P CA -0.186 62.878 63.100 -0.060 0.000 0.794 161 P CB 1.207 32.824 31.700 -0.139 0.000 0.955 162 I N 2.084 122.657 120.570 0.005 0.000 2.692 162 I HA 0.012 4.180 4.170 -0.003 0.000 0.284 162 I C 0.883 176.920 176.117 -0.132 0.000 1.159 162 I CA 0.435 61.678 61.300 -0.094 0.000 1.423 162 I CB 0.347 38.245 38.000 -0.171 0.000 1.380 162 I HN 0.093 nan 8.210 nan 0.000 0.580 163 V N 5.554 125.358 119.914 -0.182 0.000 2.850 163 V HA 0.326 4.444 4.120 -0.003 0.000 0.315 163 V C 0.016 175.978 176.094 -0.221 0.000 1.064 163 V CA -0.829 61.321 62.300 -0.250 0.000 0.979 163 V CB 1.894 33.440 31.823 -0.461 0.000 1.039 163 V HN 0.767 nan 8.190 nan 0.000 0.452 164 E N 3.700 123.780 120.200 -0.199 0.000 2.343 164 E HA 0.276 4.624 4.350 -0.003 0.000 0.269 164 E C 0.562 177.088 176.600 -0.122 0.000 1.047 164 E CA -0.561 55.753 56.400 -0.144 0.000 0.874 164 E CB 1.137 30.769 29.700 -0.114 0.000 1.033 164 E HN 0.458 nan 8.360 nan 0.000 0.409 165 R N 1.311 121.772 120.500 -0.066 0.000 2.113 165 R HA -0.164 4.174 4.340 -0.003 0.000 0.244 165 R C -0.679 175.619 176.300 -0.003 0.000 1.142 165 R CA 2.131 58.224 56.100 -0.012 0.000 0.953 165 R CB -1.437 28.876 30.300 0.022 0.000 0.860 165 R HN 0.469 nan 8.270 nan 0.000 0.438 166 P HA -0.212 nan 4.420 nan 0.000 0.217 166 P C 1.389 178.687 177.300 -0.003 0.000 1.162 166 P CA 1.411 64.508 63.100 -0.005 0.000 0.901 166 P CB 0.014 31.704 31.700 -0.016 0.000 0.793 167 V N -0.952 118.930 119.914 -0.054 0.000 2.307 167 V HA -0.277 3.841 4.120 -0.003 0.000 0.245 167 V C 2.573 178.620 176.094 -0.079 0.000 1.045 167 V CA 2.030 64.278 62.300 -0.087 0.000 1.024 167 V CB -1.504 30.197 31.823 -0.203 0.000 0.651 167 V HN 0.223 nan 8.190 nan 0.000 0.449 168 c N -0.048 118.482 118.600 -0.116 0.000 2.393 168 c HA -0.228 4.340 4.570 -0.003 0.000 0.276 168 c C 2.781 177.054 174.090 0.305 0.000 1.215 168 c CA 1.662 58.027 56.329 0.060 0.000 1.743 168 c CB -0.981 41.541 42.510 0.021 0.000 2.044 168 c HN 0.597 nan 8.230 nan 0.000 0.464 169 K N 0.814 121.333 120.400 0.199 0.000 2.209 169 K HA -0.156 4.162 4.320 -0.003 0.000 0.204 169 K C 1.373 178.059 176.600 0.143 0.000 1.048 169 K CA 1.778 58.170 56.287 0.175 0.000 0.940 169 K CB -0.189 32.380 32.500 0.115 0.000 0.729 169 K HN 0.708 nan 8.250 nan 0.000 0.451 170 D N -0.582 119.895 120.400 0.129 0.000 2.363 170 D HA -0.031 4.607 4.640 -0.003 0.000 0.214 170 D C 0.814 177.208 176.300 0.157 0.000 1.093 170 D CA 0.287 54.357 54.000 0.117 0.000 0.837 170 D CB 0.474 41.323 40.800 0.082 0.000 0.948 170 D HN 0.191 nan 8.370 nan 0.000 0.507 171 S N -1.202 114.637 115.700 0.232 0.000 2.528 171 S HA 0.084 4.552 4.470 -0.003 0.000 0.219 171 S C 0.924 175.660 174.600 0.228 0.000 0.985 171 S CA -0.060 58.306 58.200 0.275 0.000 0.914 171 S CB 0.229 63.715 63.200 0.476 0.000 0.776 171 S HN 0.217 nan 8.310 nan 0.000 0.526 172 T N 0.446 115.123 114.554 0.205 0.000 2.896 172 T HA 0.488 4.836 4.350 -0.003 0.000 0.297 172 T C -0.202 174.552 174.700 0.090 0.000 1.108 172 T CA -0.856 61.336 62.100 0.154 0.000 1.004 172 T CB 1.593 70.578 68.868 0.194 0.000 1.159 172 T HN 0.125 nan 8.240 nan 0.000 0.499 173 R N 1.699 122.226 120.500 0.045 0.000 2.362 173 R HA 0.349 4.688 4.340 -0.003 0.000 0.227 173 R C 0.275 176.546 176.300 -0.048 0.000 0.905 173 R CA -0.091 56.010 56.100 0.003 0.000 1.067 173 R CB 0.114 30.411 30.300 -0.006 0.000 1.078 173 R HN 0.505 nan 8.270 nan 0.000 0.516 174 I N 1.759 122.281 120.570 -0.080 0.000 2.529 174 I HA 0.038 4.206 4.170 -0.003 0.000 0.284 174 I C 0.891 176.934 176.117 -0.125 0.000 1.082 174 I CA -0.264 60.916 61.300 -0.200 0.000 1.406 174 I CB 0.613 38.336 38.000 -0.462 0.000 1.405 174 I HN -0.093 nan 8.210 nan 0.000 0.548 175 R N 6.163 126.580 120.500 -0.138 0.000 2.404 175 R HA 0.160 4.498 4.340 -0.003 0.000 0.315 175 R C -0.480 175.801 176.300 -0.031 0.000 1.032 175 R CA -0.411 55.645 56.100 -0.074 0.000 0.992 175 R CB 0.201 30.445 30.300 -0.093 0.000 0.959 175 R HN 0.412 nan 8.270 nan 0.000 0.428 176 I N 2.841 123.438 120.570 0.044 0.000 2.713 176 I HA 0.253 4.421 4.170 -0.003 0.000 0.300 176 I C 0.796 176.977 176.117 0.108 0.000 1.009 176 I CA -0.003 61.376 61.300 0.132 0.000 1.305 176 I CB 1.539 39.657 38.000 0.198 0.000 1.430 176 I HN 0.598 nan 8.210 nan 0.000 0.546 177 T N 2.178 116.820 114.554 0.147 0.000 2.883 177 T HA 0.195 4.543 4.350 -0.003 0.000 0.301 177 T C 0.346 175.117 174.700 0.118 0.000 1.158 177 T CA -0.395 61.763 62.100 0.096 0.000 1.007 177 T CB 1.782 70.693 68.868 0.071 0.000 1.186 177 T HN 0.428 nan 8.240 nan 0.000 0.499 178 D N 1.118 121.556 120.400 0.063 0.000 2.311 178 D HA -0.072 4.566 4.640 -0.003 0.000 0.212 178 D C 1.257 177.567 176.300 0.015 0.000 0.972 178 D CA 0.953 54.974 54.000 0.035 0.000 0.887 178 D CB 0.091 40.882 40.800 -0.015 0.000 0.915 178 D HN 0.291 nan 8.370 nan 0.000 0.497 179 N N -0.326 118.409 118.700 0.059 0.000 2.314 179 N HA 0.080 4.818 4.740 -0.003 0.000 0.200 179 N C 0.057 175.719 175.510 0.253 0.000 1.135 179 N CA 0.205 53.316 53.050 0.102 0.000 0.835 179 N CB 0.428 38.945 38.487 0.050 0.000 0.989 179 N HN 0.280 nan 8.380 nan 0.000 0.478 180 M N 0.343 120.125 119.600 0.303 0.000 2.457 180 M HA 0.417 4.895 4.480 -0.003 0.000 0.300 180 M C -1.147 175.383 176.300 0.384 0.000 1.141 180 M CA -0.996 54.498 55.300 0.323 0.000 0.901 180 M CB 2.374 35.210 32.600 0.394 0.000 1.687 180 M HN -0.070 nan 8.290 nan 0.000 0.449 181 F N 0.510 120.531 119.950 0.119 0.000 2.620 181 F HA 0.912 5.437 4.527 -0.002 0.000 0.320 181 F C -0.665 174.951 175.800 -0.307 0.000 1.069 181 F CA -1.367 56.593 58.000 -0.067 0.000 0.953 181 F CB 0.809 39.719 39.000 -0.151 0.000 1.322 181 F HN 0.759 nan 8.300 nan 0.000 0.479 182 c N 1.635 120.020 118.600 -0.358 0.000 2.562 182 c HA 1.022 5.590 4.570 -0.003 0.000 0.332 182 c C -0.452 173.488 174.090 -0.251 0.000 1.201 182 c CA -0.109 55.796 56.329 -0.706 0.000 1.803 182 c CB 0.665 42.318 42.510 -1.427 0.000 2.328 182 c HN 1.500 nan 8.230 nan 0.000 0.500 183 A N 1.344 124.103 122.820 -0.103 0.000 2.547 183 A HA 0.686 5.004 4.320 -0.003 0.000 0.297 183 A C -1.537 176.126 177.584 0.132 0.000 1.056 183 A CA -0.460 51.558 52.037 -0.032 0.000 0.688 183 A CB 0.536 19.419 19.000 -0.194 0.000 1.282 183 A HN 0.896 nan 8.150 nan 0.000 0.400 184 Y N 1.564 121.980 120.300 0.193 0.000 2.442 184 Y HA 0.176 4.724 4.550 -0.004 0.000 0.330 184 Y C 1.524 177.548 175.900 0.207 0.000 1.129 184 Y CA 0.401 58.604 58.100 0.171 0.000 1.365 184 Y CB 0.870 39.389 38.460 0.099 0.000 1.233 184 Y HN 0.836 nan 8.280 nan 0.000 0.529 185 K N 1.891 122.520 120.400 0.382 0.000 2.281 185 K HA -0.133 4.185 4.320 -0.003 0.000 0.203 185 K C 0.222 176.948 176.600 0.210 0.000 1.046 185 K CA 0.713 57.187 56.287 0.312 0.000 0.938 185 K CB -0.141 32.495 32.500 0.226 0.000 0.737 185 K HN 0.580 nan 8.250 nan 0.000 0.458 186 K N 0.186 120.352 120.400 -0.391 0.000 2.355 186 K HA -0.278 4.040 4.320 -0.003 0.000 0.431 186 K C -0.251 176.079 176.600 -0.450 0.000 1.858 186 K CA 1.235 57.159 56.287 -0.605 0.000 1.425 186 K CB -0.074 31.730 32.500 -1.160 0.000 1.203 186 K HN 0.180 nan 8.250 nan 0.000 0.676 187 R N -0.764 119.632 120.500 -0.173 0.000 2.869 187 R HA 0.739 5.077 4.340 -0.003 0.000 0.263 187 R C -0.370 176.053 176.300 0.204 0.000 1.066 187 R CA -0.573 55.580 56.100 0.089 0.000 0.960 187 R CB 2.313 32.636 30.300 0.039 0.000 1.221 187 R HN 0.894 nan 8.270 nan 0.000 0.474 188 G N 0.834 109.749 108.800 0.191 0.000 2.348 188 G HA2 0.236 4.194 3.960 -0.003 0.000 0.606 188 G HA3 0.236 4.194 3.960 -0.003 0.000 0.606 188 G C -2.056 172.944 174.900 0.166 0.000 1.466 188 G CA -0.608 44.592 45.100 0.167 0.000 0.950 188 G HN 0.603 nan 8.290 nan 0.000 0.657 189 D N -0.858 119.627 120.400 0.141 0.000 2.742 189 D HA 0.733 5.371 4.640 -0.003 0.000 0.262 189 D C 0.458 176.842 176.300 0.140 0.000 1.240 189 D CA 0.704 54.789 54.000 0.142 0.000 0.752 189 D CB 1.479 42.337 40.800 0.098 0.000 1.290 189 D HN 1.271 nan 8.370 nan 0.000 0.420 190 A N 0.234 123.145 122.820 0.152 0.000 2.292 190 A HA 0.669 4.987 4.320 -0.003 0.000 0.265 190 A C 0.248 177.888 177.584 0.093 0.000 1.133 190 A CA 0.066 52.174 52.037 0.118 0.000 0.807 190 A CB 0.353 19.410 19.000 0.094 0.000 1.102 190 A HN 0.733 nan 8.150 nan 0.000 0.502 191 c N -2.003 116.658 118.600 0.101 0.000 3.276 191 c HA 0.501 5.069 4.570 -0.003 0.000 0.370 191 c C -1.239 172.930 174.090 0.131 0.000 1.624 191 c CA -0.718 55.681 56.329 0.117 0.000 1.179 191 c CB 0.790 43.371 42.510 0.117 0.000 1.909 191 c HN 0.912 nan 8.230 nan 0.000 0.434 192 E N 0.769 121.059 120.200 0.150 0.000 2.392 192 E HA 0.410 4.758 4.350 -0.003 0.000 0.264 192 E C 0.926 177.615 176.600 0.148 0.000 1.024 192 E CA 0.954 57.446 56.400 0.153 0.000 0.903 192 E CB 0.195 29.992 29.700 0.161 0.000 0.963 192 E HN 1.488 nan 8.360 nan 0.000 0.432 193 G N 3.352 112.244 108.800 0.153 0.000 2.258 193 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.233 193 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.233 193 G C 0.617 175.621 174.900 0.173 0.000 1.006 193 G CA 0.206 45.398 45.100 0.152 0.000 0.620 193 G HN 0.510 nan 8.290 nan 0.000 0.511 194 D N 1.207 121.703 120.400 0.161 0.000 2.323 194 D HA 0.164 4.802 4.640 -0.003 0.000 0.209 194 D C 1.422 177.815 176.300 0.155 0.000 0.973 194 D CA 0.835 54.928 54.000 0.155 0.000 0.874 194 D CB 0.016 40.896 40.800 0.133 0.000 0.930 194 D HN 0.397 nan 8.370 nan 0.000 0.521 195 S N -0.613 115.185 115.700 0.163 0.000 2.558 195 S HA 0.297 4.765 4.470 -0.003 0.000 0.291 195 S C 1.567 176.225 174.600 0.097 0.000 1.306 195 S CA 0.724 59.015 58.200 0.151 0.000 1.056 195 S CB 1.057 64.370 63.200 0.189 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 1.994 110.854 108.800 0.100 0.000 2.241 196 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.244 196 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.244 196 G C 0.397 175.399 174.900 0.170 0.000 0.998 196 G CA -0.125 45.043 45.100 0.114 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.519 197 G N 1.241 110.152 108.800 0.185 0.000 2.503 197 G HA2 0.585 4.543 3.960 -0.003 0.000 0.257 197 G HA3 0.585 4.543 3.960 -0.003 0.000 0.257 197 G C -1.827 173.217 174.900 0.239 0.000 1.214 197 G CA -0.272 44.949 45.100 0.202 0.000 0.839 197 G HN 0.338 nan 8.290 nan 0.000 0.559 198 P HA 0.173 nan 4.420 nan 0.000 0.280 198 P C -1.118 176.358 177.300 0.293 0.000 1.244 198 P CA -0.370 62.884 63.100 0.257 0.000 0.784 198 P CB 1.171 32.996 31.700 0.208 0.000 0.913 199 F N 5.146 125.198 119.950 0.170 0.000 2.390 199 F HA 0.285 4.810 4.527 -0.003 0.000 0.361 199 F C -0.051 175.825 175.800 0.127 0.000 1.124 199 F CA -0.161 57.901 58.000 0.104 0.000 1.149 199 F CB 0.498 39.487 39.000 -0.018 0.000 1.160 199 F HN 0.132 nan 8.300 nan 0.000 0.501 200 V N 4.201 124.058 119.914 -0.096 0.000 2.994 200 V HA 0.703 4.821 4.120 -0.003 0.000 0.318 200 V C -0.490 175.641 176.094 0.061 0.000 1.085 200 V CA -1.051 61.291 62.300 0.069 0.000 0.998 200 V CB 2.076 33.985 31.823 0.143 0.000 1.063 200 V HN 0.798 nan 8.190 nan 0.000 0.447 201 M N 1.886 121.589 119.600 0.171 0.000 2.433 201 M HA 0.492 4.970 4.480 -0.003 0.000 0.290 201 M C -0.991 175.220 176.300 -0.148 0.000 1.173 201 M CA -0.462 54.850 55.300 0.019 0.000 0.905 201 M CB 2.839 35.430 32.600 -0.015 0.000 1.692 201 M HN 0.784 nan 8.290 nan 0.000 0.462 202 K N 1.275 121.336 120.400 -0.566 0.000 2.234 202 K HA 0.420 4.738 4.320 -0.003 0.000 0.277 202 K C 0.161 176.515 176.600 -0.411 0.000 1.038 202 K CA -0.129 55.638 56.287 -0.867 0.000 0.888 202 K CB 1.537 33.221 32.500 -1.361 0.000 1.091 202 K HN 0.730 nan 8.250 nan 0.000 0.467 203 S N 3.814 119.383 115.700 -0.219 0.000 2.110 203 S HA -0.084 4.385 4.470 -0.003 0.000 0.152 203 S C -0.253 174.245 174.600 -0.170 0.000 1.404 203 S CA 0.619 58.733 58.200 -0.142 0.000 2.390 203 S CB -0.388 62.814 63.200 0.003 0.000 0.276 203 S HN 1.062 nan 8.310 nan 0.000 0.349 204 N N 1.247 119.943 118.700 -0.007 0.000 1.766 204 N HA -0.251 4.487 4.740 -0.003 0.000 0.365 204 N C -0.721 174.783 175.510 -0.011 0.000 1.141 204 N CA 0.913 53.968 53.050 0.008 0.000 0.891 204 N CB -0.543 37.973 38.487 0.048 0.000 0.969 204 N HN 0.782 nan 8.380 nan 0.000 0.530 205 N N 0.697 119.382 118.700 -0.026 0.000 2.990 205 N HA 0.212 4.950 4.740 -0.003 0.000 0.288 205 N C -1.110 174.348 175.510 -0.085 0.000 1.624 205 N CA -0.480 52.521 53.050 -0.081 0.000 0.961 205 N CB 0.571 39.003 38.487 -0.092 0.000 1.259 205 N HN 0.454 nan 8.380 nan 0.000 0.489 206 R N 0.485 120.948 120.500 -0.061 0.000 2.514 206 R HA 0.333 4.671 4.340 -0.003 0.000 0.301 206 R C -0.823 175.406 176.300 -0.118 0.000 0.962 206 R CA -0.660 55.405 56.100 -0.058 0.000 0.882 206 R CB 1.483 31.705 30.300 -0.131 0.000 1.143 206 R HN 0.247 nan 8.270 nan 0.000 0.452 207 W N 1.998 123.204 121.300 -0.156 0.000 2.238 207 W HA 0.212 4.870 4.660 -0.003 0.000 0.321 207 W C -0.256 176.013 176.519 -0.416 0.000 1.293 207 W CA 0.270 57.493 57.345 -0.204 0.000 1.204 207 W CB 0.360 29.690 29.460 -0.216 0.000 1.167 207 W HN 0.401 nan 8.180 nan 0.000 0.553 208 Y N 1.113 121.389 120.300 -0.039 0.000 2.446 208 Y HA 0.206 4.754 4.550 -0.003 0.000 0.345 208 Y C 0.148 176.007 175.900 -0.068 0.000 0.984 208 Y CA -1.371 56.681 58.100 -0.080 0.000 1.058 208 Y CB 1.830 40.261 38.460 -0.047 0.000 1.220 208 Y HN 0.311 nan 8.280 nan 0.000 0.455 209 Q N 2.722 122.554 119.800 0.052 0.000 2.314 209 Q HA 0.202 4.540 4.340 -0.003 0.000 0.257 209 Q C -0.106 176.021 176.000 0.212 0.000 0.975 209 Q CA -0.233 55.627 55.803 0.096 0.000 0.933 209 Q CB 0.770 29.540 28.738 0.053 0.000 1.195 209 Q HN 0.827 nan 8.270 nan 0.000 0.426 210 M N 2.144 121.909 119.600 0.275 0.000 2.545 210 M HA 0.342 4.820 4.480 -0.003 0.000 0.264 210 M C 0.345 176.897 176.300 0.421 0.000 1.155 210 M CA 0.640 56.104 55.300 0.273 0.000 1.162 210 M CB 0.973 33.714 32.600 0.235 0.000 1.330 210 M HN 0.608 nan 8.290 nan 0.000 0.479 211 G N -0.792 108.321 108.800 0.522 0.000 2.695 211 G HA2 0.679 4.637 3.960 -0.003 0.000 0.290 211 G HA3 0.679 4.637 3.960 -0.003 0.000 0.290 211 G C -1.543 173.562 174.900 0.342 0.000 1.410 211 G CA -0.650 44.702 45.100 0.420 0.000 0.844 211 G HN 0.085 nan 8.290 nan 0.000 0.478 212 I N 0.532 121.261 120.570 0.267 0.000 2.433 212 I HA 0.273 4.441 4.170 -0.003 0.000 0.292 212 I C 0.105 176.362 176.117 0.234 0.000 1.001 212 I CA -1.088 60.366 61.300 0.256 0.000 1.119 212 I CB 2.287 40.409 38.000 0.205 0.000 1.289 212 I HN 0.116 nan 8.210 nan 0.000 0.438 213 V N 5.130 125.183 119.914 0.232 0.000 2.475 213 V HA -0.068 4.050 4.120 -0.003 0.000 0.292 213 V C 0.966 177.084 176.094 0.041 0.000 1.003 213 V CA 0.754 63.073 62.300 0.032 0.000 1.120 213 V CB 0.507 32.387 31.823 0.095 0.000 0.937 213 V HN 0.992 nan 8.190 nan 0.000 0.476 214 S N 5.632 121.295 115.700 -0.062 0.000 2.694 214 S HA 0.295 4.763 4.470 -0.003 0.000 0.225 214 S C 0.177 174.936 174.600 0.265 0.000 1.012 214 S CA 0.062 58.375 58.200 0.189 0.000 0.896 214 S CB 0.456 63.772 63.200 0.194 0.000 0.838 214 S HN 0.875 nan 8.310 nan 0.000 0.604 215 W N -0.383 120.879 121.300 -0.064 0.000 2.988 215 W HA 0.639 5.298 4.660 -0.001 0.000 0.355 215 W C -0.433 176.070 176.519 -0.025 0.000 1.233 215 W CA -0.562 56.736 57.345 -0.079 0.000 1.176 215 W CB 0.372 29.764 29.460 -0.113 0.000 1.477 215 W HN 0.523 nan 8.180 nan 0.000 0.582 216 G N 0.184 109.220 108.800 0.393 0.000 2.441 216 G HA2 0.486 4.444 3.960 -0.003 0.000 0.294 216 G HA3 0.486 4.444 3.960 -0.003 0.000 0.294 216 G C -2.113 172.962 174.900 0.290 0.000 1.393 216 G CA -0.809 44.428 45.100 0.229 0.000 0.796 216 G HN 0.552 nan 8.290 nan 0.000 0.494 220 c N 0.442 119.149 118.600 0.180 0.000 3.370 220 c HA 0.836 5.404 4.570 -0.003 0.000 0.190 220 c C 0.196 174.333 174.090 0.078 0.000 1.647 220 c CA -0.528 55.872 56.329 0.119 0.000 1.277 220 c CB -1.171 41.412 42.510 0.122 0.000 2.037 220 c HN 0.635 nan 8.230 nan 0.000 0.537 221 R N 0.406 120.914 120.500 0.013 0.000 2.833 221 R HA 0.209 4.548 4.340 -0.003 0.000 0.259 221 R C -1.953 174.329 176.300 -0.030 0.000 1.047 221 R CA -0.602 55.504 56.100 0.009 0.000 0.916 221 R CB 0.804 31.127 30.300 0.038 0.000 1.259 221 R HN 0.246 nan 8.270 nan 0.000 0.482 222 D N 0.923 121.316 120.400 -0.013 0.000 2.458 222 D HA 0.212 4.850 4.640 -0.003 0.000 0.243 222 D C 1.242 177.519 176.300 -0.039 0.000 1.146 222 D CA 1.994 55.981 54.000 -0.022 0.000 0.877 222 D CB 1.158 41.963 40.800 0.010 0.000 1.176 222 D HN 0.778 nan 8.370 nan 0.000 0.461 223 G N 1.635 110.385 108.800 -0.083 0.000 2.162 223 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.260 223 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.260 223 G C 0.501 175.277 174.900 -0.208 0.000 0.976 223 G CA 0.524 45.591 45.100 -0.055 0.000 0.655 223 G HN 0.472 nan 8.290 nan 0.000 0.533 224 K N -0.834 119.330 120.400 -0.393 0.000 2.281 224 K HA 0.805 5.123 4.320 -0.003 0.000 0.242 224 K C -0.840 175.277 176.600 -0.805 0.000 0.971 224 K CA -0.739 55.338 56.287 -0.351 0.000 0.834 224 K CB 1.033 33.479 32.500 -0.090 0.000 1.181 224 K HN 0.126 nan 8.250 nan 0.000 0.435 225 Y N -0.799 119.543 120.300 0.070 0.000 2.512 225 Y HA 0.484 5.032 4.550 -0.003 0.000 0.348 225 Y C 0.578 176.414 175.900 -0.106 0.000 0.990 225 Y CA -1.216 56.854 58.100 -0.050 0.000 1.033 225 Y CB 2.207 40.560 38.460 -0.178 0.000 1.259 225 Y HN 0.670 nan 8.280 nan 0.000 0.461 226 G N 1.756 110.532 108.800 -0.042 0.000 2.403 226 G HA2 0.416 4.374 3.960 -0.003 0.000 0.259 226 G HA3 0.416 4.374 3.960 -0.003 0.000 0.259 226 G C -1.307 173.264 174.900 -0.550 0.000 1.244 226 G CA -0.108 44.868 45.100 -0.208 0.000 0.849 226 G HN 0.322 nan 8.290 nan 0.000 0.532 227 F N 0.689 120.112 119.950 -0.878 0.000 2.422 227 F HA 0.528 5.054 4.527 -0.002 0.000 0.333 227 F C -0.297 174.904 175.800 -0.999 0.000 1.095 227 F CA -0.387 57.016 58.000 -0.995 0.000 1.038 227 F CB 1.845 39.825 39.000 -1.699 0.000 1.156 227 F HN 0.336 nan 8.300 nan 0.000 0.483 228 Y N 0.256 120.211 120.300 -0.575 0.000 2.425 228 Y HA 0.385 4.934 4.550 -0.002 0.000 0.344 228 Y C 0.243 175.892 175.900 -0.419 0.000 0.969 228 Y CA -1.252 56.460 58.100 -0.647 0.000 1.052 228 Y CB 1.719 39.360 38.460 -1.364 0.000 1.215 228 Y HN 0.430 nan 8.280 nan 0.000 0.451 229 T N 2.905 117.460 114.554 0.003 0.000 2.916 229 T HA -0.035 4.313 4.350 -0.003 0.000 0.303 229 T C -0.299 174.538 174.700 0.228 0.000 1.025 229 T CA -0.044 62.143 62.100 0.146 0.000 1.142 229 T CB -0.081 68.893 68.868 0.176 0.000 0.947 229 T HN 0.466 nan 8.240 nan 0.000 0.544 230 H N 4.120 123.336 119.070 0.243 0.000 2.872 230 H HA 0.236 4.790 4.556 -0.004 0.000 0.273 230 H C 0.880 176.380 175.328 0.287 0.000 1.205 230 H CA -0.602 55.679 56.048 0.388 0.000 1.342 230 H CB 0.104 30.069 29.762 0.339 0.000 1.469 230 H HN 0.376 nan 8.280 nan 0.000 0.487 231 V N 5.735 125.910 119.914 0.436 0.000 2.343 231 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 231 V C 2.182 178.489 176.094 0.355 0.000 1.051 231 V CA 1.758 64.264 62.300 0.345 0.000 1.036 231 V CB -0.897 31.102 31.823 0.294 0.000 0.654 231 V HN 0.580 nan 8.190 nan 0.000 0.451 232 F N 0.979 121.137 119.950 0.347 0.000 2.216 232 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 232 F C 2.488 178.417 175.800 0.215 0.000 1.085 232 F CA 1.493 59.648 58.000 0.260 0.000 1.326 232 F CB -0.225 38.905 39.000 0.218 0.000 1.027 232 F HN -0.049 nan 8.300 nan 0.000 0.497 233 R N -0.219 120.349 120.500 0.112 0.000 2.235 233 R HA 0.002 4.340 4.340 -0.003 0.000 0.213 233 R C 1.445 177.679 176.300 -0.110 0.000 1.059 233 R CA 0.914 56.923 56.100 -0.151 0.000 0.997 233 R CB -0.209 29.941 30.300 -0.249 0.000 0.884 233 R HN 0.346 nan 8.270 nan 0.000 0.462 234 L N -0.184 121.044 121.223 0.008 0.000 2.667 234 L HA 0.133 4.471 4.340 -0.003 0.000 0.232 234 L C 1.966 178.915 176.870 0.132 0.000 1.138 234 L CA 0.092 54.996 54.840 0.107 0.000 0.921 234 L CB 0.139 42.303 42.059 0.175 0.000 1.180 234 L HN -0.083 nan 8.230 nan 0.000 0.487 235 K N 0.854 121.228 120.400 -0.044 0.000 2.209 235 K HA -0.172 4.146 4.320 -0.003 0.000 0.204 235 K C 1.858 178.430 176.600 -0.047 0.000 1.048 235 K CA 1.163 57.416 56.287 -0.056 0.000 0.940 235 K CB 0.187 32.578 32.500 -0.183 0.000 0.729 235 K HN 0.203 nan 8.250 nan 0.000 0.451 236 K N -0.704 119.666 120.400 -0.051 0.000 2.152 236 K HA -0.201 4.117 4.320 -0.003 0.000 0.206 236 K C 1.665 178.292 176.600 0.045 0.000 1.048 236 K CA 1.665 57.944 56.287 -0.013 0.000 0.933 236 K CB -0.155 32.344 32.500 -0.001 0.000 0.721 236 K HN 0.307 nan 8.250 nan 0.000 0.447 237 W N 0.901 122.166 121.300 -0.058 0.000 2.481 237 W HA 0.032 4.691 4.660 -0.002 0.000 0.293 237 W C 1.311 177.763 176.519 -0.113 0.000 1.201 237 W CA 0.650 57.953 57.345 -0.071 0.000 1.328 237 W CB -0.095 29.357 29.460 -0.013 0.000 1.112 237 W HN -0.122 nan 8.180 nan 0.000 0.546 238 I N 0.984 121.513 120.570 -0.068 0.000 2.118 238 I HA -0.415 3.753 4.170 -0.003 0.000 0.241 238 I C 2.552 178.405 176.117 -0.440 0.000 1.070 238 I CA 1.956 63.058 61.300 -0.330 0.000 1.327 238 I CB -0.848 37.119 38.000 -0.056 0.000 1.034 238 I HN 0.110 nan 8.210 nan 0.000 0.405 239 Q N 0.430 120.072 119.800 -0.264 0.000 2.050 239 Q HA -0.276 4.062 4.340 -0.003 0.000 0.202 239 Q C 2.255 178.071 176.000 -0.306 0.000 0.980 239 Q CA 1.708 57.362 55.803 -0.248 0.000 0.840 239 Q CB -0.121 28.532 28.738 -0.142 0.000 0.898 239 Q HN 0.238 nan 8.270 nan 0.000 0.424 240 K N 0.204 120.425 120.400 -0.297 0.000 2.103 240 K HA -0.158 4.161 4.320 -0.003 0.000 0.207 240 K C 1.908 178.241 176.600 -0.445 0.000 1.048 240 K CA 1.333 57.435 56.287 -0.308 0.000 0.930 240 K CB -0.141 32.219 32.500 -0.235 0.000 0.716 240 K HN 0.260 nan 8.250 nan 0.000 0.444 241 V N -1.696 117.806 119.914 -0.687 0.000 2.446 241 V HA -0.030 4.088 4.120 -0.003 0.000 0.244 241 V C 1.901 177.585 176.094 -0.683 0.000 1.039 241 V CA 1.105 62.953 62.300 -0.753 0.000 1.045 241 V CB -0.393 30.789 31.823 -1.070 0.000 0.681 241 V HN 0.233 nan 8.190 nan 0.000 0.459 242 I N 1.202 121.265 120.570 -0.845 0.000 2.194 242 I HA -0.213 3.956 4.170 -0.003 0.000 0.246 242 I C 1.743 177.652 176.117 -0.346 0.000 1.093 242 I CA 2.312 63.070 61.300 -0.903 0.000 1.355 242 I CB -0.482 36.999 38.000 -0.866 0.000 1.046 242 I HN 0.369 nan 8.210 nan 0.000 0.413 243 D N -0.445 119.786 120.400 -0.282 0.000 2.328 243 D HA -0.064 4.574 4.640 -0.003 0.000 0.221 243 D C 1.778 177.980 176.300 -0.164 0.000 1.072 243 D CA 0.197 54.102 54.000 -0.158 0.000 0.850 243 D CB 0.164 40.873 40.800 -0.152 0.000 0.922 243 D HN 0.207 nan 8.370 nan 0.000 0.516 244 Q N -0.269 119.401 119.800 -0.217 0.000 2.046 244 Q HA 0.007 4.345 4.340 -0.003 0.000 0.200 244 Q C -0.218 175.446 176.000 -0.560 0.000 0.975 244 Q CA 1.114 56.668 55.803 -0.416 0.000 0.836 244 Q CB 0.112 28.560 28.738 -0.483 0.000 0.896 244 Q HN 0.132 nan 8.270 nan 0.000 0.428 245 F N -1.251 118.703 119.950 0.006 0.000 2.556 245 F HA 0.676 5.201 4.527 -0.003 0.000 0.327 245 F C 0.821 176.651 175.800 0.049 0.000 1.059 245 F CA -0.657 57.365 58.000 0.038 0.000 0.953 245 F CB 1.591 40.632 39.000 0.069 0.000 1.227 245 F HN -0.020 nan 8.300 nan 0.000 0.478 246 G N 0.236 109.156 108.800 0.201 0.000 2.511 246 G HA2 0.628 4.586 3.960 -0.003 0.000 0.316 246 G HA3 0.628 4.586 3.960 -0.003 0.000 0.316 246 G C -1.168 173.813 174.900 0.136 0.000 1.210 246 G CA -0.425 44.752 45.100 0.128 0.000 0.969 246 G HN 0.586 nan 8.290 nan 0.000 0.492 247 E N 0.000 120.258 120.200 0.097 0.000 2.725 247 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 247 E CA 0.000 56.450 56.400 0.083 0.000 0.976 247 E CB 0.000 29.750 29.700 0.084 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440